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Computational
studies on
materials for hydrogen storage
Dr.
Qingfeng Ge
Hydrogen
storage is a critical enabling
technology for H2 use as an energy carrier. Achieving safe, efficient
and cost-efficient hydrogen storage is essential to our nation if it is
to shift to a hydrogen economy. The low volumetric density of gaseous
hydrogen requires a storage method that exhibits the highest possible
hydrogen packing density. In addition, hydrogen storage media must also
be able to rapidly uptake and release hydrogen reversibly near ambient
conditions.
There
is a renewed interest in the complex hydrides, due in part to the work
by Bogdanovic and Schivickardi They demonstrated that NaAlH4 can be
used as a reversible hydrogen storage material by the addition of a few
percent of selected Ti compounds as catalyst. Although there have been
a large number of studies since their pioneering work, the mechanism
and the role of such catalysts are still hotly debated.
The goal
of our project is to understand the mechanism of reversible hydrogen
uptake/release. REU students will perform a series of calculations on
different hydrides with varying hydrogen content. The projects will be
focused on LiBH4- and LiAlH4- systems. This will provide the students
with opportunities to build skills related to computational chemistry
and materials science. The students will also develop an appreciation
of the importance of computation/modeling in materials development and
will be able to apply these skills as these techniques become more
prevalent in the future.
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